Details of the Drug

General Information of Drug (ID: DMCED9U)

Drug Name

IRX-5183

Synonyms

AGN-195183; NRX-195183; NRX-5183; VTP-195183; VTP-5183; IRX-5183 (oral, autoimmune disease), Io Therapeutics; RARa (oral, cancer/autoimmune disease), Io Therapeutics; RARa agonist (topical, skin/eye diseases), Io Therapeutics; Retinoic acid receptor alpha agonist (oral, cancer/autoimmune disease), Io Therapeutics; Retinoic acid receptor alpha agonist (topical, skin/eye diseases), Io Therapeutics; IRX-5183 (oral, cancer/autoimmune disease), Io Therapeutics; IRX-5183 (topical, skin/eye diseases), Io Therapeutics

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

437.9

Logarithm of the Partition Coefficient (xlogp)

6.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C22H22ClF2NO4
IUPAC Name: 4-[(4-chloro-3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-2,6-difluorobenzoic acid
Canonical SMILES: CC1(CCC(C2=C1C=C(C(=C2Cl)O)C(=O)NC3=CC(=C(C(=C3)F)C(=O)O)F)(C)C)C
InChI: InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30)
InChIKey: PNAWUIKCVQSLFG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9867758
CAS Number: 367273-07-2
DrugBank ID: DB05653
TTD ID: D0T3DO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Retinoic acid receptor alpha (RARA)	TTW38KT	RARA_HUMAN	Agonist	[2]
Retinoic acid receptor RXR (RXR)	TTP7WQM	NOUNIPROTAC	Agonist	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Steryl-sulfatase (STS)	OTXTJQPC	STS_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Retinoic acid receptor alpha (RARA)	DTT	RARA	4.46E-01	-0.04	-0.13

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	Retinoic acid receptor alpha and retinoid X receptor specific agonists reduce renal injury in established chronic glomerulonephritis of the rat. J Mol Med (Berl). 2004 Feb;82(2):116-25.
3	Retinoid-mediated stimulation of steroid sulfatase activity in myeloid leukemic cell lines requires RARalpha and RXR and involves the phosphoinositide 3-kinase and ERK-MAP kinase pathways. J Cell Biochem. 2006 Feb 1;97(2):327-50. doi: 10.1002/jcb.20579.